3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C10H14O4 — CID 141140993

IUPAC3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCOC1=CC2(C)OC2C(OC)=C1OC
InChIInChI=1S/C10H14O4/c1-10-5-6(11-2)7(12-3)8(13-4)9(10)14-10/h5,9H,1-4H3
InChIKeyXMZSZZVCSSFYMW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.19
Rot. Bonds3

About 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141140993) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141140993
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCOC1=CC2(C)OC2C(OC)=C1OC
InChIInChI=1S/C10H14O4/c1-10-5-6(11-2)7(12-3)8(13-4)9(10)14-10/h5,9H,1-4H3
InChIKeyXMZSZZVCSSFYMW-UHFFFAOYSA-N
XLogP1.19
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141140993) is 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is COC1=CC2(C)OC2C(OC)=C1OC.
What is the InChIKey of 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is XMZSZZVCSSFYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-10-5-6(11-2)7(12-3)8(13-4)9(10)14-10/h5,9H,1-4H3.
What are the key properties of 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 198.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141140993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).